(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol

C13H21NO — CID 143356831

IUPAC(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol
SMILESCC/C=C(/O)C1C=CC(C(C)C)=CC1N
InChIInChI=1S/C13H21NO/c1-4-5-13(15)11-7-6-10(9(2)3)8-12(11)14/h5-9,11-12,15H,4,14H2,1-3H3/b13-5+
InChIKeyMPNUBJRDVUZMLQ-WLRTZDKTSA-N
MW207.32 g/mol
LogP2.93
Rot. Bonds3

About (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol

(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol (PubChem CID 143356831) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol.

Molecular Properties

Compound Name(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol
PubChem CID143356831
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol
SMILESCC/C=C(/O)C1C=CC(C(C)C)=CC1N
InChIInChI=1S/C13H21NO/c1-4-5-13(15)11-7-6-10(9(2)3)8-12(11)14/h5-9,11-12,15H,4,14H2,1-3H3/b13-5+
InChIKeyMPNUBJRDVUZMLQ-WLRTZDKTSA-N
XLogP2.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol with MolForge

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Related Compounds

2-Amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
CID 68098762
(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
CID 118478786
(3Z,5Z)-4-(1-aminoethyl)hepta-3,5-dien-3-ol
CID 132197045
(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol;ethane
CID 143356830
(E)-3-amino-4-methyl-1-(6-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)hex-1-en-1-ol
CID 143361098
(3E)-5-amino-6-methylhepta-1,3-dien-4-ol
CID 147406203
(6-Amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium
CID 163572064
(5S)-5-amino-2-methylcyclohexa-1,3-dien-1-ol
CID 164080150
6-Amino-2-methylcyclohexa-1,3-dien-1-ol
CID 176132469
7-Amino-3-propan-2-ylcyclohepta-1,3,5-trien-1-ol
CID 51050523
7-Amino-5-propan-2-ylcyclohepta-1,3,5-trien-1-ol
CID 51050524
(1Z,3Z)-5-(3-amino-4-methylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trien-1-ol
CID 144339858

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol?
The IUPAC name of (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol (CID 143356831) is (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol.
What is the SMILES notation for (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol?
The canonical SMILES for (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol is CC/C=C(/O)C1C=CC(C(C)C)=CC1N.
What is the InChIKey of (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol?
The InChIKey is MPNUBJRDVUZMLQ-WLRTZDKTSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-5-13(15)11-7-6-10(9(2)3)8-12(11)14/h5-9,11-12,15H,4,14H2,1-3H3/b13-5+.
What are the key properties of (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol?
(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol is sourced from PubChem (CID 143356831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).